N-[4-(2-hydroxyethyl)phenyl]-2-{4-[2-(1H-imidazol-1-yl)acetyl]morpholin-3-yl}acetamide

• ChemBase编号: 644524
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(C(=O)Cn2cncc2)C(CC(=O)Nc2ccc(cc2)CCO)COCC1
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)CC1COCCN1C(=O)Cn1cncc1
• InChI: InChI=1S/C19H24N4O4/c24-9-5-15-1-3-16(4-2-15)21-18(25)11-17-13-27-10-8-23(17)19(26)12-22-7-6-20-14-22/h1-4,6-7,14,17,24H,5,8-13H2,(H,21,25)
• InChIKey: YSQDPLQCXGICHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-hydroxyethyl)phenyl]-2-{4-[2-(1H-imidazol-1-yl)acetyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-[4-(2-hydroxyethyl)phenyl]-2-{4-[2-(imidazol-1-yl)acetyl]morpholin-3-yl}acetamide
• 别名: N-[4-(2-hydroxyethyl)phenyl]-2-[4-(1H-imidazol-1-ylacetyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.332519
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8150894
• LogD (pH = 7.4): -0.350656
• Log P: -0.29127932
• 摩尔折射率: 100.9866 cm^3
• 极化性: 38.109142 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.88
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7